methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C17H10Cl4N2O3S — CID 43941991

About methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941991) has the molecular formula C17H10Cl4N2O3S and a molecular weight of 464.16 g/mol. Its IUPAC name is methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941991
• Molecular Formula: C17H10Cl4N2O3S
• Molecular Weight: 464.16 g/mol
• Exact Mass: 461.92
• IUPAC Name: methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2ccc(Cl)c(Cl)c21
• InChI: InChI=1S/C17H10Cl4N2O3S/c1-26-13(24)7-23-15-12(5-4-10(19)14(15)21)27-17(23)22-16(25)9-3-2-8(18)6-11(9)20/h2-6H,7H2,1H3/b22-17-
• InChIKey: UUALKXUFGDQIJW-XLNRJJMWSA-N
• XLogP: 5.23
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.16
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43941991) is methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2ccc(Cl)c(Cl)c21.

What is the InChIKey of methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is UUALKXUFGDQIJW-XLNRJJMWSA-N. The full InChI is InChI=1S/C17H10Cl4N2O3S/c1-26-13(24)7-23-15-12(5-4-10(19)14(15)21)27-17(23)22-16(25)9-3-2-8(18)6-11(9)20/h2-6H,7H2,1H3/b22-17-.

What are the key properties of methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 464.16 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).